N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide

C18H21BrN2O3 — CID 109040606

IUPACN-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(NCCC(=O)Nc2ccc(C)cc2Br)cc1OC
InChIInChI=1S/C18H21BrN2O3/c1-12-4-6-15(14(19)10-12)21-18(22)8-9-20-13-5-7-16(23-2)17(11-13)24-3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22)
InChIKeyREVYTFVAJHSWAY-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.22
Rot. Bonds7

About N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide

N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide (PubChem CID 109040606) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
PubChem CID109040606
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC NameN-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
SMILESCOc1ccc(NCCC(=O)Nc2ccc(C)cc2Br)cc1OC
InChIInChI=1S/C18H21BrN2O3/c1-12-4-6-15(14(19)10-12)21-18(22)8-9-20-13-5-7-16(23-2)17(11-13)24-3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22)
InChIKeyREVYTFVAJHSWAY-UHFFFAOYSA-N
XLogP4.22
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromo-4-methylphenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009601
N-(2-bromo-4-methylphenyl)-3-(2,4-dimethoxyanilino)propanamide
CID 109040499
N-(3-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109039288
N-(3,4-dimethoxyphenyl)-3-(2-methoxy-5-methylanilino)propanamide
CID 47076752
N-(2-methoxy-5-methylphenyl)-3-(4-methylanilino)propanamide
CID 109034471
3-(4-acetylanilino)-N-(2-bromo-4-methylphenyl)propanamide
CID 109041057
N-(2-bromo-4-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042186
3-(3-bromo-4-methylanilino)-N-(2,4-dimethylphenyl)propanamide
CID 109035100
N,N'-bis(2-bromo-4-methylphenyl)butanediamide
CID 1039655
N-(2-bromophenyl)-2-(3,4-dimethoxyanilino)acetamide
CID 109009599
4-(2-bromo-4-methylphenoxy)-N-(3,4-dimethoxyphenyl)butanamide
CID 19201751
N-(2-tert-butylphenyl)-3-(3,4-dimethoxyanilino)propanamide
CID 109037267

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide (CID 109040606) is N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide is COc1ccc(NCCC(=O)Nc2ccc(C)cc2Br)cc1OC.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
The InChIKey is REVYTFVAJHSWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-12-4-6-15(14(19)10-12)21-18(22)8-9-20-13-5-7-16(23-2)17(11-13)24-3/h4-7,10-11,20H,8-9H2,1-3H3,(H,21,22).
What are the key properties of N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide?
N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide has a molecular weight of 393.28 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-3-(3,4-dimethoxyanilino)propanamide is sourced from PubChem (CID 109040606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).